methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate

C26H21F2N5O4 — CID 59726976

About methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate

methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate (PubChem CID 59726976) has the molecular formula C26H21F2N5O4 and a molecular weight of 505.48 g/mol. Its IUPAC name is methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate
• PubChem CID: 59726976
• Molecular Formula: C26H21F2N5O4
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.16
• IUPAC Name: methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate
• SMILES: COC(=O)CCC1C(=O)N(C2CCOc3c(F)cccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21
• InChI: InChI=1S/C26H21F2N5O4/c1-36-22(34)8-6-15-17-12-29-26(32-13-30-19-7-5-14(27)11-21(19)32)31-24(17)33(25(15)35)20-9-10-37-23-16(20)3-2-4-18(23)28/h2-5,7,11-13,15,20H,6,8-10H2,1H3
• InChIKey: DUXPICMTNJPSQP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate?

The IUPAC name of methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate (CID 59726976) is methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate.

What is the SMILES notation for methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate?

The canonical SMILES for methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate is COC(=O)CCC1C(=O)N(C2CCOc3c(F)cccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21.

What is the InChIKey of methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate?

The InChIKey is DUXPICMTNJPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O4/c1-36-22(34)8-6-15-17-12-29-26(32-13-30-19-7-5-14(27)11-21(19)32)31-24(17)33(25(15)35)20-9-10-37-23-16(20)3-2-4-18(23)28/h2-5,7,11-13,15,20H,6,8-10H2,1H3.

What are the key properties of methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate?

methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate has a molecular weight of 505.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate is sourced from PubChem (CID 59726976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).